Structure of PDB 6zzq Chain A Binding Site BS01

Receptor Information
>6zzq Chain A (length=260) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKLLDGKVAFITGSASGIGLEIAKKFAQEGAKVVISDMNAEKCQETANSL
KEQGFDALSAPCDVTDEDAYKQAIELTQKTFGTVDILINNAGFQHVAPIE
EFPTAVFQKLVQVMLTGAFIGIKHVLPIMKAQKYGRIINMASINGLIGFA
GKAGYNSAKHGVIGLTKVAALECARDGITVNALCPGYVDTPLVRGQIADL
AKTRNVSLDSALEDVILAMVPQKRLLSVEEIADYAIFLASSKAGGVTGQA
VVMDGGYTAQ
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain6zzq Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6zzq Dissecting the Mechanism of ( R )-3-Hydroxybutyrate Dehydrogenase by Kinetic Isotope Effects, Protein Crystallography, and Computational Chemistry.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		G14 S17 G18 I19 D38 M39 D64 V65 N91 A92 G93 M141 A142 S143 Y156 K160 Y188 V189 T191
Binding residue
(residue number reindexed from 1)		G13 S16 G17 I18 D37 M38 D63 V64 N90 A91 G92 M140 A141 S142 Y155 K159 Y187 V188 T190
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S143 Y156
Catalytic site (residue number reindexed from 1) G17 S142 Y155
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003858 3-hydroxybutyrate dehydrogenase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:6zzq, PDBe:6zzq, PDBj:6zzq
PDBsum6zzq
PubMed33391858
UniProtA0A1E3M3N6

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